[Wien] compile wien2k_11.1 in mkl8.1, fortcom error
Dear Laurence Marks and Peter Blaha, Thank you very much for your kindly suggestions! I repaced the c3fft subroutine by the one in wien2k_10.1 as you suggested and recompiled lapw2. Then similar fortcom errors occured in the subroutine gaunt.f. So I also replaced it by the older one, and then everything is OK! As for the error in lapw1: hamilt.o(.text+0x419a): In function `hamilt_': : undefined reference to `vzcis_' make[1]: *** [lapw1] Error 1 I also replaced the hamilt.f/o subroutine by the older one, and the error disappeared. The error measage for mixer is: UnPackValues8.o(.text+0xb43): In function `unpackvalues8_': : undefined reference to `vdmul_' make: *** [mixer] Error 1 In Wien2k_11, there are two different subroutines UnPackValues7 and UnPackValues8, but there is only one subroutine UnPackValues in Wien2k_10.1, so I don't know how to solve this problem Do such errors have any impacts on the running processes? I can run the test case TiC successfully! I didn't come across other subroutines envolved such errors when the newest version is compiled with intel-ifort 9.1 and mkl 8.1. I also eager to know if such replacements with the older subroutines (only the subroutines c3fft, gaunt, and hamilt) will influence the calculation results and/or lead to some errors??? Finally, I noticed that the interface for ELNES simulations is still TELNES2 and there are not telnes3 interface in the w2web. I have checked the files in SRC_w2web/htdocs/exec, and only have telnes2.pl. There should have telnes3.pl or similar files for telnes3 in that fold, am I right??? Any responses are highly appreciated! 2011-05-02 PhD. candidate, Zhen Chen -- Beijing Laboratory of Electron Microscopy Institute of Physics Chinese Academy of Sciences P. O. Box 603 Beijing 100190, China Tel: 86-10-82648001 zchen at blem.ac.cn From: Peter Blaha pblaha at theochem.tuwien.ac.at Subject: Re: [Wien] compile wien2k_11.1 in mkl8.1, fortcom error To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Message-ID: Pine.LNX.4.58.1104221610080.20848 at susi.theochem.tuwien.ac.at Content-Type: text/plain; charset=us-ascii I include a couple of routines, where I noticed problem with very old compilers. I concerns the use of functions like dsqrt or acos in parameter statements as well as some subroutines which are not included in old mkl/vml versions. You can replace the original ones by them. PS: The list of subroutines may not be complete. P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110502/f248306e/attachment.htm
[Wien] compile wien2k_11.1 in mkl8.1, fortcom error
in some cases one needs to link the libsvml library to make use of the vector math routines that is found in the lib/intel64 directory of the compiler (not in the MKL) Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Laurence Marks [L-marks at northwestern.edu] Gesendet: Montag, 2. Mai 2011 19:17 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] compile wien2k_11.1 in mkl8.1, fortcom error It looks like all the problems you are seeing are because you have an obsolete set of vector routines in your ifort compiler. Two solutions: a) Update your compiler (recommended). You have version 9.1 whereas the latest ifort is version 12.X b) Remove the -DINTEL_VML from your compilation options (in the file OPTIONS in $WIENROOT). You will need to go into siteconfig and change the compilation options so this goes to all the Makefile routines. You should then be able to compile lapw1/mixer/etc . They will be a bit slower, but should work. N.B., you cannot replace files in mixer with older versions as they do not exist! The mixer in 11.1 is quite different in some respects from earlier versions. 2011/5/2 ZhenChen zchen at blem.ac.cn: Dear Laurence Marks and Peter Blaha, Thank you very much for your kindly suggestions! I repaced the c3fft subroutine by the one in wien2k_10.1 as you suggested and recompiled lapw2. Then similar fortcom errors occured in the subroutine gaunt.f. So I also replaced it by the older one, and then everything is OK! As for the error in lapw1: hamilt.o(.text+0x419a): In function `hamilt_': : undefined reference to `vzcis_' make[1]: *** [lapw1]?Error 1 I also replaced the hamilt.f/o subroutine by the older one, and the error disappeared. The error measage for mixer is: UnPackValues8.o(.text+0xb43): In function `unpackvalues8_': : undefined reference to `vdmul_' make: *** [mixer]?Error 1 In Wien2k_11, there are two different subroutines UnPackValues7 and UnPackValues8, but there is only one subroutine UnPackValues in Wien2k_10.1, so I don't know how to solve this problem Do such errors have any impacts on the running processes? I can run the test case TiC successfully! I didn't come across other subroutines envolved such errors when the newest version is compiled with intel-ifort 9.1 and mkl 8.1. I also eager to know if such replacements with the older subroutines (only the subroutines c3fft, gaunt, and hamilt) will influence the calculation results and/or lead to some errors??? Finally, I noticed that the interface for ELNES simulations is still TELNES2 and there are not telnes3 interface in the w2web. I have checked the files in SRC_w2web/htdocs/exec, and only have telnes2.pl. There should have telnes3.pl or similar files for telnes3 in that fold, am I right??? Any responses are highly appreciated! 2011-05-02 PhD. candidate, Zhen Chen -- Beijing Laboratory of Electron Microscopy Institute of Physics Chinese Academy of Sciences P. O. Box 603 Beijing 100190, China Tel: 86-10-82648001 zchen at blem.ac.cn From: Peter Blaha pblaha at theochem.tuwien.ac.at Subject: Re: [Wien]?compile wien2k_11.1 in mkl8.1, fortcom error To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Message-ID: Pine.LNX.4.58.1104221610080.20848 at susi.theochem.tuwien.ac.at Content-Type: text/plain; charset=us-ascii I include a couple of routines, where I noticed problem with very old compilers. I concerns the use of functions like dsqrt or acos in parameter?statements as well as some subroutines which are not included in old mkl/vml versions. You can replace the original ones by them. PS: The list of subroutines may not be complete. P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought
[Wien] orbital moment
Calculate also after the second scf cycle the orbital moment with method 1. You will see its correspondence. In addition, check the scf file for details. Also there the components are decomposed into spin-up and dn. For empty states: lapwdm uses the weights (occupations) from lapw2. Thus you can eg. increase the number of electrons in case.in2c, run x lapw2 -so -up and then lapwdm to get the moments up to higher energies, Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam: Hi Prof. Blaha, I am trying to calculate orbital moments and I have couple of questions. I have done the calculations in two different ways following the user guide. Method 1: GGA+SO I setup the case.indmc file for the the atom I am interested in and run scf cycles and x lapwdm -c -so -up The output file (case.scfdmup) shows atom L up dn total :XOP006 2 -0.8 0.02528 0.02519 0.0 Method 2: GGA+U+SO I added U to the same atom above and run scf cycle. When I grep orbital moment I get, :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 Clearly, in the 2nd method it calculates components of orbital moment along with projection of the moment along magnetization direction, which in my case is 100. My question is what it calculates in method 1? What does it mean by up/dn? Is it calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up) and anti-parallel (dn) to magnetization direction? My final question is how can I calculate orbital moment of empty states? Is there any note where I can find these calculations with some detail? Thank you, Fhokrul ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] incorrect band gap
Hello dear Prof. P. Blaha and WIEN2k users Is there any possibility that this problem is because I was supposed to relax the supercell and find the correct places of atoms after I made supercell and get the minimum energy? On Mon, May 2, 2011 at 12:22 PM, TUX naughty naughtytux at gmail.com wrote: Hello Dear Wien2k user; I'm working on AlxGa1-xAs using WIEN2k_09 code. I couldn't have obtained correct band gap in the indirect region. I replaced Ga -in a supercell that is based on GaAs- with Al in alloy but with GGA approximation I couldn't find an indirect gap. Then I've applied Engel-Vosko approximation but I've got a indirect gap in the Gamma-R direction that was supposed to be in the L-Gamma-R direction. I don't know where my mistake is?! I would appreciate any help on this, Thanks -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110503/76681d8f/attachment.htm
[Wien] incorrect band gap
Hello dear Prof. P. Blaha and WIEN2k users Is there any possibility that this problem is because I was supposed to relax the supercell and find the correct places of atoms after I made supercell and get the minimum energy? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110503/7ed2862d/attachment-0001.htm
[Wien] Data Bandstruture
Dear Sir, Please checknbsp; the case.energy file. It contains the energy values along differentnbsp; directions. On Sat, 30 Apr 2011 12:35:56 +0530 Hajari Nejatii lt;hajar.nejatipoor at yahoo.comgt; wrote gt;HiIt is in spaghetti_ene. gt; gt;--- On Thu, 4/28/11, Jose Alfredo Camargo Martinez lt;sork8686 at yahoo.esgt; wrote: gt; gt;From: Jose Alfredo Camargo Martinez lt;sork8686 at yahoo.esgt; gt;Subject: [Wien] Data Bandstruture gt;To: Wien2K lt;wien at zeus.theochem.tuwien.ac.atgt; gt;Date: Thursday, April 28, 2011, 10:35 PM gt; gt; gt;Hi gt; gt;What is the file in which data are recorded of the band structure calculated? gt; gt;I want to graph this data to my taste. gt; gt;thanks for your help. gt;Jos? A. Camargo Mart?nez gt;Estudiante Doctorado en Ciencias - F?sica gt;DEPARTAMENTO DE F?SICACINVESTAV - M?XICO D.F. gt; gt; gt;-Inline Attachment Follows- gt; gt;___ gt;Wien mailing list gt;Wien at zeus.theochem.tuwien.ac.at gt;http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien gt;___ gt;Wien mailing list gt;Wien at zeus.theochem.tuwien.ac.at gt;http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien gt; -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110503/a354f4ae/attachment.htm
[Wien] incorrect band gap
Most likely this is ONE of the problems. The other one might be that your supercell is MUCH TOO SMALL (4,8,16 atoms) and you get spurious ordering effects. One has to deal with much larger cell and average over different configurations. Am 03.05.2011 07:54, schrieb TUX naughty: Hello dear Prof. P. Blaha and WIEN2k users Is there any possibility that this problem is because I was supposed to relax the supercell and find the correct places of atoms after I made supercell and get the minimum energy? On Mon, May 2, 2011 at 12:22 PM, TUX naughty naughtytux at gmail.com mailto:naughtytux at gmail.com wrote: Hello Dear Wien2k user; I'm working on AlxGa1-xAs using WIEN2k_09 code. I couldn't have obtained correct band gap in the indirect region. I replaced Ga -in a supercell that is based on GaAs- with Al in alloy but with GGA approximation I couldn't find an indirect gap. Then I've applied Engel-Vosko approximation but I've got a indirect gap in the Gamma-R direction that was supposed to be in the L-Gamma-R direction. I don't know where my mistake is?! I would appreciate any help on this, Thanks ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] symmetry reduction and density matrix inverted
hi?Xavier The strategy you suggested (initialize the calculation, then invert the magnetic moments in case.inst and directly start GGA+U without a GGA calculation step) had been performed. The magnetic moments of A ions were converged to be antiparallel but that of B ions were parallel. This method may be work in other cases but not this one. Thanks very much! wangjingjing at ciac.jl.cn ??2011-05-03
[Wien] MAE
Dear Dr. Pieper and Dr. Blaha, Thank you very much for your answers. I'll try to use your advises. Best regards, Irina -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110503/2f330176/attachment.htm
[Wien] orbital moment
Hi Prof Blaha, Thank you for your suggestions on orbital moment of the empty states and I am working on it now. But I have still problem with the interpretation of up and down orbital moments in the case.scfdmup file. I followed your suggestion and have calculated orbital moment with 'method 1' after 2nd scf cycle but I have got exactly the same result. So I couldn't figure out the correspondence between method 1 and method 2 as I mentioned in my previous email (below). case.scfdmup: Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP006 2-0.8 0.02528 0.02519 0.0 I think there may be some confusion about my earlier question. My question was what these up and down in case.scfdmup file means? Does it mean lapwdm is calculating orbital moment operator parallel (up) and anti-parallel (down) to magnetization direction? Thanks again for your help. Fhokrul Date: Tue, 3 May 2011 07:30:10 +0200 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] orbital moment Calculate also after the second scf cycle the orbital moment with method 1. You will see its correspondence. In addition, check the scf file for details. Also there the components are decomposed into spin-up and dn. For empty states: lapwdm uses the weights (occupations) from lapw2. Thus you can eg. increase the number of electrons in case.in2c, run x lapw2 -so -up and then lapwdm to get the moments up to higher energies, Am 02.05.2011 13:13, schrieb Md. Fhokrul Islam: Hi Prof. Blaha, I am trying to calculate orbital moments and I have couple of questions. I have done the calculations in two different ways following the user guide. Method 1: GGA+SO I setup the case.indmc file for the the atom I am interested in and run scf cycles and x lapwdm -c -so -up The output file (case.scfdmup) shows atom L up dn total :XOP006 2 -0.8 0.02528 0.02519 0.0 Method 2: GGA+U+SO I added U to the same atom above and run scf cycle. When I grep orbital moment I get, :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 Clearly, in the 2nd method it calculates components of orbital moment along with projection of the moment along magnetization direction, which in my case is 100. My question is what it calculates in method 1? What does it mean by up/dn? Is it calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up) and anti-parallel (dn) to magnetization direction? My final question is how can I calculate orbital moment of empty states? Is there any note where I can find these calculations with some detail? Thank you, Fhokrul ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110503/48303f0b/attachment.htm
